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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge, face, and corner-sharing MgPd12 cuboctahedra. There are a spread of Mg–Pd bond distances ranging from 2.80–2.83 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Mg atoms. In the third Pd site, Pd is bonded to four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing PdMg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing MgPd12 cuboctahedra. All Mg–Pd bond lengths are 2.81 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form MgPd12 cuboctahedra that share corners with four equivalent MgPd12 cuboctahedra, corners with twenty-four PdMg4Pd8 cuboctahedra, edges with eight equivalent MgPd12 cuboctahedra, edges with eight equivalent PdMg4Pd4 cuboctahedra, faces with four equivalent MgPd12 cuboctahedra, and faces with six equivalent PdMg4Pd8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.84 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mg and eight equivalent Pd atoms to form distorted PdMg4Pd8 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with twenty PdMg4Pd8 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, faces with four equivalent PdMg4Pd8 cuboctahedra, and faces with six equivalent MgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four equivalent Mg and four equivalent Pd atoms to form distorted PdMg4Pd4 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with sixteen PdMg4Pd8 cuboctahedra, edges with four equivalent MgPd12 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, and faces with six equivalent PdMg4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Mg–Pd bond lengths are 2.68 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Mg bond lengths are 2.68 Å. All Pd–Pd bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form a mixture of corner, edge, and face-sharing PdPd16 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.83–5.74 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Mg bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing MgPd12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.83 Å) Mg–Pd bond lengths. Pd is bonded in a distorted see-saw-like geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗